Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 34.02 7 46.7 1.80 13 18.9 0.36 21 209.1 12.22 2 38.61 12 49.7 1.31 25 21.6 0.54 21 235.8 17.87 3 39.35 7 47.7 2.10 25 23.8 0.55 19 258.8 14.32 4 39.49 8 48.5 2.53 22 22.4 0.51 16 204.6 12.36 5 40.59 11 51.4 1.48 32 27.4 0.63 19 214.3 15.37 6 43.90 9 51.8 2.26 27 26.2 0.54 17 190.7 19.06 7 44.62 6 55.3 1.37 39 32.1 0.65 26 278.0 18.91 8 45.65 9 51.2 1.98 31 25.9 0.50 22 321.2 34.41 9 45.73 11 55.0 1.67 36 28.2 0.53 30 317.1 19.96 10 45.95 8 53.5 1.73 33 26.1 0.49 17 231.0 26.72 11 46.14 8 55.2 2.59 30 26.9 0.43 15 231.1 29.89 12 46.17 9 55.5 1.65 31 31.8 0.43 21 272.7 17.46 13 46.89 7 55.1 1.46 32 28.9 0.60 24 318.8 37.83 14 47.20 9 54.0 2.69 25 23.1 0.35 18 228.8 30.11 15 47.25 9 57.1 1.37 44 31.4 0.58 20 223.5 13.32 16 48.22 12 54.9 2.20 30 25.4 0.45 20 237.7 24.20 17 49.50 11 55.7 1.23 41 29.3 0.52 19 288.8 45.70 18 49.58 9 54.7 2.24 39 32.7 0.74 19 241.6 29.39 19 49.60 8 56.7 1.76 48 32.5 0.45 20 244.0 22.73 20 49.63 13 57.3 1.51 40 31.6 0.50 26 321.7 19.58 Ave 44.90 9 53.3 1.85 32 27.3 0.52 21 253.5 23.07 +/- 4.22 2 3.1 0.44 8 3.9 0.09 4 40.6 8.91 Min 34.02 6 46.7 1.23 13 18.9 0.35 15 190.7 12.22 Max 49.63 13 57.3 2.69 48 32.7 0.74 30 321.7 45.70 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 91 - HN ARG+ 94 3.38 10 0.76 1.76 ++++ + + + +*+ # peak 174 # SUP 0.64 HB THR 64 - HN ARG+ 94 # SUP 0.08 HA GLN 81 - HN ARG+ 94 # SUP 0.02 HA ARG+ 78 - HN ARG+ 94 # SUP 0.02 HA LYS+ 80 - HN ARG+ 94 # SUP 0.02 HA ALA 55 - HN ARG+ 94 # SUP 0.02 HB THR 68 - HN ARG+ 94 # SUP 0.02 HA LEU 54 - HN ARG+ 94 # SUP 0.02 HA LEU 50 - HN ARG+ 94 # SUP 0.02 HA HIS 75 - HN ARG+ 94 # SUP 0.02 Upper HN GLU- 90 - HA ALA 92 3.25 18 1.49 2.69 +++++++ +++++*++++ + # peak 203 # SUP 2.57 HN GLU- 90 - HA ARG+ 94 # SUP 1.48 Upper HN HIS 69 - HZ PHE 70 4.79 7 0.83 1.09 ++++ * + + # peak 495 # SUP 5.73 Upper HD2 LYS+ 80 - HB2 LEU 82 2.43 14 1.37 2.53 +++*++ +++ +++ + + # peak 514 # SUP 1.18 HG3 LYS+ 80 - HB2 LEU 82 # SUP 1.51 HB2 LEU 82 - QB ALA 96 # SUP 0.02 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.62 20 1.06 1.40 ++++++++++++*+++++++ # peak 1512 # SUP 5.82 Upper HA PHE 70 - HZ PHE 70 5.20 20 1.17 1.22 ++++++*+++++++++++++ # peak 1516 # SUP 5.43 Upper HA PHE 60 - HB ILE 61 4.87 7 0.74 1.07 + + ++++ * # peak 1577 # SUP 6.40 HA TYR 59 - HB ILE 61 # SUP 2.36 Upper HD2 ARG+ 58 - HB3 TYR 59 3.41 7 0.74 1.26 + + + * + ++ # peak 1773 # SUP 5.80 HB2 CYS 53 - HB3 TYR 59 # SUP 2.72 Upper HB THR 68 - HN PHE 70 3.86 18 1.10 1.24 ++*+++++++++++++++ # peak 2036 # SUP 2.94 HB THR 64 - HN GLN 81 # SUP 0.02 HB THR 64 - HN PHE 70 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 Upper HB2 ASP- 36 - HB2 LEU 79 3.36 6 0.52 1.73 *++ + + + # peak 774 # SUP 2.82 HB2 ASP- 36 - HG2 ARG+ 78 # SUP 2.17 HB2 ASP- 36 - HG2 LYS+ 77 # SUP 1.79 HB2 ASP- 36 - HB3 ARG+ 52 # SUP 0.02 HB3 LEU 54 - HN ARG+ 78 # SUP 1.17 HG3 ARG+ 71 - HN ARG+ 78 # SUP 0.02 HB3 LEU 66 - HN ARG+ 78 # SUP 0.02 HN ARG+ 78 - HB3 ARG+ 94 # SUP 0.02 Angle PSI HIS 51 112.00 150.00 7 3.73 12.32 ++ + *+ + + Angle PHI LEU 54 289.00 309.00 12 5.80 12.86 ++ +++ + *+ +++ + Angle PHI TYR 59 206.00 254.00 12 5.56 13.32 ++++ + + ++*+ ++ Angle PSI PHE 60 142.00 176.00 8 4.83 12.00 +++ * + ++ + Angle PHI THR 64 280.00 300.00 7 4.12 10.04 *+ +++ + + Angle PSI THR 64 309.00 329.00 7 3.91 12.61 ++ ++* + + Angle PHI LEU 66 285.00 305.00 11 5.23 16.94 ++ + ++ * ++ + ++ Angle PHI LYS+ 67 285.00 305.00 11 6.21 13.93 +++++ + ++ ++ * Angle PSI HIS 69 311.00 331.00 13 6.06 16.55 + ++ + + +++++++* Angle PHI PHE 70 266.00 302.00 20 9.12 17.46 +++++++++++*++++++++ Angle PSI LYS+ 73 314.00 334.00 12 5.20 11.69 + ++*+ ++ + ++ ++ Angle PHI ASP- 74 285.00 305.00 14 6.36 11.93 ++ ++++++ + +*+++ Angle PHI HIS 75 286.00 306.00 8 6.34 24.96 + + * ++++ + Angle PSI LYS+ 76 310.00 330.00 6 3.47 13.25 + + ++*+ Angle PHI LYS+ 77 285.00 305.00 8 5.03 13.57 + + * + + + + + Angle PSI LYS+ 77 308.00 328.00 6 4.58 24.38 + + + ++ * Angle PHI ARG+ 78 287.00 307.00 16 9.60 29.39 + ++ +++ +++++ ++*++ Angle PSI ARG+ 78 312.00 332.00 12 6.15 14.18 + ++++*++ + + + + Angle PHI LEU 79 285.00 305.00 6 5.00 24.24 + + + * ++ Angle PSI LEU 79 310.00 330.00 8 4.15 14.84 ++ ++ *+ ++ Angle PHI LYS+ 80 286.00 306.00 6 3.32 10.21 +*+++ + Angle PSI LYS+ 80 311.00 331.00 11 9.69 45.70 + +++ +++ + *+ + Angle PHI GLN 81 282.00 302.00 9 6.26 37.83 + + ++ *++ + + Angle PSI GLN 81 312.00 338.00 9 4.20 10.50 +++* + + + + + Angle PHI LEU 82 271.00 301.00 15 7.03 14.81 +++++++ +++*+++ + Angle PSI GLN 89 305.00 355.00 6 4.45 17.69 + + + *++ Angle PHI GLU- 90 283.00 303.00 11 8.55 30.11 +++ + +++ * + ++ Angle PSI GLU- 90 311.00 331.00 10 7.21 33.61 ++ + * + + + +++ Angle PHI GLU- 91 273.00 305.00 12 7.28 34.41 ++ + *++ ++ +++ + Angle PHI GLU- 93 284.00 304.00 8 3.86 12.70 + ++ + + + + * Angle PSI GLU- 93 312.00 332.00 14 10.17 19.06 +++*+++ ++ ++ +++ Angle PHI ARG+ 94 287.00 307.00 15 9.22 16.70 + +++*+++ ++ ++ +++ Angle PHI ALA 95 276.00 304.00 14 6.85 19.96 + ++++++* + ++++ + 10 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.80 +/- 1.38 A (1.61..6.98 A) Average heavy atom RMSD to mean : 3.41 +/- 1.43 A (2.04..7.85 A)